[[(2R,3S,4R,5R)-5-[2,4-dioxo-5-(4-phenylphenyl)sulfanylpyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C21H23N2O15P3S — CID 54488166

IUPAC[[(2R,3S,4R,5R)-5-[2,4-dioxo-5-(4-phenylphenyl)sulfanylpyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESO=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)cc1Sc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H23N2O15P3S/c24-17-15(11-35-40(31,32)38-41(33,34)37-39(28,29)30)36-20(18(17)25)23-10-16(19(26)22-21(23)27)42-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-10,15,17-18,20,24-25H,11H2,(H,31,32)(H,33,34)(H,22,26,27)(H2,28,29,30)/t15-,17-,18-,20-/m1/s1
InChIKeyXTVFFYRXYZVFNF-DLVXIWMQSA-N
MW668.40 g/mol
LogP1.32
Rot. Bonds11

About [[(2R,3S,4R,5R)-5-[2,4-dioxo-5-(4-phenylphenyl)sulfanylpyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,4R,5R)-5-[2,4-dioxo-5-(4-phenylphenyl)sulfanylpyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 54488166) has the molecular formula C21H23N2O15P3S and a molecular weight of 668.40 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-[2,4-dioxo-5-(4-phenylphenyl)sulfanylpyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-5-[2,4-dioxo-5-(4-phenylphenyl)sulfanylpyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID54488166
Molecular FormulaC21H23N2O15P3S
Molecular Weight668.40 g/mol
Exact Mass668.00
IUPAC Name[[(2R,3S,4R,5R)-5-[2,4-dioxo-5-(4-phenylphenyl)sulfanylpyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESO=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)cc1Sc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H23N2O15P3S/c24-17-15(11-35-40(31,32)38-41(33,34)37-39(28,29)30)36-20(18(17)25)23-10-16(19(26)22-21(23)27)42-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-10,15,17-18,20,24-25H,11H2,(H,31,32)(H,33,34)(H,22,26,27)(H2,28,29,30)/t15-,17-,18-,20-/m1/s1
InChIKeyXTVFFYRXYZVFNF-DLVXIWMQSA-N
XLogP1.32
TPSA264.37 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500668.40
LogP ≤ 51.32
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(4-methoxyphenyl)sulfanyl-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] methyl phosphate
CID 54176719
[[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 13138285
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 23379797
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methoxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 45104419
[[5-(5-formyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 23448712
[(2R,3S,4R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 23379800
[5-(2,4-dioxo-5-sulfanylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 71438676
[[(2R,3R,5R)-3,4-dihydroxy-5-[5-(methylaminomethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122629096
methyl 2-[1-[(2R,3S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate
CID 90230869
2-[2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethoxy]acetic acid
CID 175325848
[[(2S,3R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 152784244
[(2R,3S,4R,5R)-5-[5-(furan-2-yl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 123550972

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-[2,4-dioxo-5-(4-phenylphenyl)sulfanylpyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3S,4R,5R)-5-[2,4-dioxo-5-(4-phenylphenyl)sulfanylpyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 54488166) is [[(2R,3S,4R,5R)-5-[2,4-dioxo-5-(4-phenylphenyl)sulfanylpyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3S,4R,5R)-5-[2,4-dioxo-5-(4-phenylphenyl)sulfanylpyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3S,4R,5R)-5-[2,4-dioxo-5-(4-phenylphenyl)sulfanylpyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)cc1Sc1ccc(-c2ccccc2)cc1.
What is the InChIKey of [[(2R,3S,4R,5R)-5-[2,4-dioxo-5-(4-phenylphenyl)sulfanylpyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is XTVFFYRXYZVFNF-DLVXIWMQSA-N. The full InChI is InChI=1S/C21H23N2O15P3S/c24-17-15(11-35-40(31,32)38-41(33,34)37-39(28,29)30)36-20(18(17)25)23-10-16(19(26)22-21(23)27)42-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-10,15,17-18,20,24-25H,11H2,(H,31,32)(H,33,34)(H,22,26,27)(H2,28,29,30)/t15-,17-,18-,20-/m1/s1.
What are the key properties of [[(2R,3S,4R,5R)-5-[2,4-dioxo-5-(4-phenylphenyl)sulfanylpyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3S,4R,5R)-5-[2,4-dioxo-5-(4-phenylphenyl)sulfanylpyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 668.40 g/mol, XLogP of 1.32, 11 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-5-[2,4-dioxo-5-(4-phenylphenyl)sulfanylpyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 54488166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).